CID 16076898

Carbamic acid, [(1s)-1-[[(2s,4s)-2-[[[(1r,2s)-1-[[(cyclopropylsulfonyl)amino]carbonyl]-2-ethenylcyclopropyl]amino]carbonyl]-4-[(4-methoxy[2,2'-bipyridin]-6-yl)methyl]-1-pyrrolidinyl]carbonyl]-2,2-dimethylpropyl]-, 1,1-dimethylethyl ester

Structural Information

Molecular Formula
C37H50N6O8S
SMILES
CC(C)(C)[C@@H](C(=O)N1C[C@@H](C[C@H]1C(=O)N[C@@]2(C[C@H]2C=C)C(=O)NS(=O)(=O)C3CC3)CC4=NC(=CC(=C4)OC)C5=CC=CC=N5)NC(=O)OC(C)(C)C
InChI
InChI=1S/C37H50N6O8S/c1-9-23-20-37(23,33(46)42-52(48,49)26-13-14-26)41-31(44)29-17-22(16-24-18-25(50-8)19-28(39-24)27-12-10-11-15-38-27)21-43(29)32(45)30(35(2,3)4)40-34(47)51-36(5,6)7/h9-12,15,18-19,22-23,26,29-30H,1,13-14,16-17,20-21H2,2-8H3,(H,40,47)(H,41,44)(H,42,46)/t22-,23-,29+,30-,37-/m1/s1
InChIKey
HUCDYFOIOYMZQS-NTMAZFHKSA-N
Compound name
tert-butyl N-[(2S)-1-[(2S,4S)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[(4-methoxy-6-pyridin-2-ylpyridin-2-yl)methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

738.34106 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 739.34834 247.0
[M+Na]+ 761.33028 244.1
[M-H]- 737.33378 254.6
[M+NH4]+ 756.37488 235.1
[M+K]+ 777.30422 241.9
[M+H-H2O]+ 721.33832 244.9
[M+HCOO]- 783.33926 250.3
[M+CH3COO]- 797.35491 281.4
[M+Na-2H]- 759.31573 243.1
[M]+ 738.34051 255.5
[M]- 738.34161 255.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.